pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.77999973297119	QSARToolbox	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
9.0	AttenGpKa training set	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
5.742	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
5.99	Baltruschat ChEMBL	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
5.48999977111816	QSARToolbox	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
5.7425	Settimo	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
5.0	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
6.25	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21